The DOI matches its Crossref record; 44 of the 44 references it cites were found in a registry or an index.
Development of the CHARMM Force Field for Lipids
Open accessAbstract
The development of the CHARMM additive all-atom lipid force field (FF) is traced from the early 1990's to the most recent version (C36) published in 2010. Though simulations with early versions yielded useful results, they failed to reproduce two important quantities: a zero surface tension at the experimental bilayer surface area, and the signature splitting of the deuterium order parameters in the glycerol and upper chain carbons. Systematic optimization of parameters based on high level quantum mechanical data and free energy simulations have resolved these issues, and bilayers with a wide range of lipids can be simulated in tensionless ensembles using C36. Issues associated with other all-atom lipid FFs, success and limitations in the C36 FF and ongoing developments are also discussed.
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Cites
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Self-citationUpdate of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types
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Cited by
Lemkul, J. A., Huang, J., Roux, B., & MacKerell, A. D. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00505 · Cited by 623
Self-citationPermeability across lipid membranes
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Muller, M. P., Jiang, T., Sun, C., Lihan, M., Pant, S., Mahinthichaichan, P., Trifan, A., & Tajkhorshid, E. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00608 · Cited by 282
Metastable Prepores in Tension-Free Lipid Bilayers
Ting, C. L., Awasthi, N., Müller, M., & Hub, J. S. (2018) · Physical Review Letters · doi:10.1103/physrevlett.120.128103 · Cited by 54
Roesel, D., Eremchev, M., Poojari, C. S., Hub, J. S., & Roke, S. (2022) · Journal of the American Chemical Society · doi:10.1021/jacs.2c08543 · Cited by 34
Metadata
- Authors
- Pastor, R. W., & MacKerell, A. D.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-06-07
- Volume
- 2
- Issue
- 13
- Pages
- 1526-1532
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2080042107
- Cited by
- 395
- References
- 44
- FWCI
- 6.35
- Type
- journal article
- Language
- en
- Open access
- green
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